REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ojc_1_D DATA FIRST_RESID 3 DATA SEQUENCE KILGLIGGXS WESTIPYYRX INQHVKAQLG GLHSAKIILY SVDFHEIEQL DATA SEQUENCE QAKGDWQTAA QLLSNAAISL KHAGAEVIVV CTNTXHKVAD DIEAACGLPL DATA SEQUENCE LHIADATAVQ IKQQGIDKIG LLGTRYTXEQ GFYRGRLTEK HGIEVITPDD DATA SEQUENCE TDREAVNRII YEELCLGIIS ETSRDAYRRV IKKLEAQGVQ GIIFGCTEIT DATA SEQUENCE LLVNAQDASV PVFDTTAIHA SAAADYALQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.625 176.600 0.042 0.000 0.988 3 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 3 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 4 I N 3.253 123.857 120.570 0.057 0.000 2.396 4 I HA 0.165 4.335 4.170 0.000 0.000 0.289 4 I C -0.150 176.020 176.117 0.088 0.000 1.056 4 I CA -0.527 60.815 61.300 0.069 0.000 1.365 4 I CB 0.293 38.331 38.000 0.065 0.000 1.407 4 I HN 0.241 nan 8.210 nan 0.000 0.509 5 L N 6.193 127.471 121.223 0.092 0.000 2.305 5 L HA 0.432 4.772 4.340 0.000 0.000 0.281 5 L C 0.774 177.694 176.870 0.083 0.000 1.085 5 L CA -0.363 54.536 54.840 0.098 0.000 0.813 5 L CB 0.975 43.093 42.059 0.098 0.000 1.157 5 L HN 0.658 nan 8.230 nan 0.000 0.436 6 G N 4.319 113.160 108.800 0.068 0.000 2.377 6 G HA2 0.540 4.500 3.960 0.000 0.000 0.316 6 G HA3 0.540 4.500 3.960 0.000 0.000 0.316 6 G C -0.817 174.101 174.900 0.031 0.000 1.115 6 G CA -0.403 44.731 45.100 0.056 0.000 0.952 6 G HN 0.221 nan 8.290 nan 0.000 0.441 7 L N 2.828 124.073 121.223 0.038 0.000 2.289 7 L HA 0.475 4.815 4.340 0.000 0.000 0.285 7 L C 0.266 177.137 176.870 0.001 0.000 1.049 7 L CA -0.480 54.355 54.840 -0.008 0.000 0.804 7 L CB 1.643 43.709 42.059 0.011 0.000 1.195 7 L HN 0.396 nan 8.230 nan 0.000 0.428 8 I N 3.088 123.626 120.570 -0.053 0.000 2.330 8 I HA 0.593 4.763 4.170 0.000 0.000 0.289 8 I C 0.634 176.710 176.117 -0.069 0.000 1.001 8 I CA -0.088 61.193 61.300 -0.032 0.000 1.193 8 I CB 1.147 39.100 38.000 -0.079 0.000 1.345 8 I HN 0.709 nan 8.210 nan 0.000 0.461 9 G N 3.273 112.065 108.800 -0.013 0.000 3.243 9 G HA2 0.799 4.759 3.960 0.000 0.000 0.248 9 G HA3 0.799 4.759 3.960 0.000 0.000 0.248 9 G C -0.201 174.697 174.900 -0.004 0.000 1.267 9 G CA -0.451 44.622 45.100 -0.045 0.000 0.906 9 G HN 0.937 nan 8.290 nan 0.000 0.592 13 W N 0.797 122.003 121.300 -0.156 0.000 2.374 13 W HA -0.017 4.643 4.660 0.000 0.000 0.288 13 W C 0.721 177.219 176.519 -0.035 0.000 1.218 13 W CA 1.835 59.136 57.345 -0.074 0.000 1.245 13 W CB -1.260 28.177 29.460 -0.039 0.000 1.126 13 W HN 0.798 nan 8.180 nan 0.000 0.545 14 E N 1.398 121.072 120.200 -0.877 0.000 2.110 14 E HA -0.156 4.194 4.350 0.000 0.000 0.193 14 E C 2.361 178.818 176.600 -0.239 0.000 0.988 14 E CA 2.317 58.271 56.400 -0.743 0.000 0.804 14 E CB -0.534 28.636 29.700 -0.884 0.000 0.745 14 E HN 0.080 nan 8.360 nan 0.000 0.458 15 S N -0.444 115.147 115.700 -0.181 0.000 2.461 15 S HA -0.045 4.425 4.470 0.000 0.000 0.228 15 S C 1.780 176.461 174.600 0.135 0.000 1.005 15 S CA 0.955 59.144 58.200 -0.020 0.000 0.942 15 S CB -0.052 63.130 63.200 -0.030 0.000 0.776 15 S HN 0.288 nan 8.310 nan 0.000 0.514 16 T N 2.318 116.934 114.554 0.104 0.000 2.942 16 T HA 0.161 4.512 4.350 0.000 0.000 0.265 16 T C 1.678 176.525 174.700 0.245 0.000 1.062 16 T CA 0.536 62.740 62.100 0.173 0.000 1.139 16 T CB -0.214 68.715 68.868 0.101 0.000 0.883 16 T HN 0.306 nan 8.240 nan 0.000 0.468 17 I N 1.515 122.207 120.570 0.203 0.000 2.163 17 I HA -0.146 4.024 4.170 0.000 0.000 0.243 17 I C -0.750 175.504 176.117 0.228 0.000 1.085 17 I CA 1.428 62.862 61.300 0.223 0.000 1.347 17 I CB -1.113 37.006 38.000 0.199 0.000 1.044 17 I HN 0.181 nan 8.210 nan 0.000 0.408 18 P HA -0.168 nan 4.420 nan 0.000 0.218 18 P C 1.357 178.722 177.300 0.109 0.000 1.149 18 P CA 1.488 64.647 63.100 0.098 0.000 0.817 18 P CB -0.088 31.627 31.700 0.025 0.000 0.785 19 Y N -2.098 118.267 120.300 0.107 0.000 2.145 19 Y HA -0.247 4.303 4.550 0.000 0.000 0.286 19 Y C 2.604 178.582 175.900 0.129 0.000 1.145 19 Y CA 1.647 59.808 58.100 0.102 0.000 1.148 19 Y CB -1.196 37.315 38.460 0.085 0.000 0.981 19 Y HN -0.070 nan 8.280 nan 0.000 0.507 20 Y N 1.110 121.539 120.300 0.217 0.000 2.145 20 Y HA -0.173 4.377 4.550 0.000 0.000 0.286 20 Y C 1.931 177.892 175.900 0.102 0.000 1.145 20 Y CA 1.384 59.566 58.100 0.137 0.000 1.148 20 Y CB -0.392 38.135 38.460 0.112 0.000 0.981 20 Y HN -0.046 nan 8.280 nan 0.000 0.507 24 N N 1.701 120.348 118.700 -0.089 0.000 2.120 24 N HA -0.170 4.570 4.740 0.000 0.000 0.188 24 N C 1.570 177.044 175.510 -0.060 0.000 1.024 24 N CA 1.711 54.689 53.050 -0.120 0.000 0.852 24 N CB -0.074 38.254 38.487 -0.265 0.000 1.003 24 N HN 0.492 nan 8.380 nan 0.000 0.424 25 Q N -0.229 119.523 119.800 -0.079 0.000 2.084 25 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 25 Q C 1.836 177.777 176.000 -0.099 0.000 0.978 25 Q CA 1.013 56.753 55.803 -0.105 0.000 0.844 25 Q CB -0.121 28.517 28.738 -0.166 0.000 0.898 25 Q HN 0.523 nan 8.270 nan 0.000 0.426 26 H N -0.508 118.548 119.070 -0.025 0.000 2.353 26 H HA -0.079 4.477 4.556 0.000 0.000 0.300 26 H C 2.228 177.546 175.328 -0.017 0.000 1.090 26 H CA 1.336 57.374 56.048 -0.016 0.000 1.327 26 H CB 0.023 29.780 29.762 -0.008 0.000 1.383 26 H HN 0.083 nan 8.280 nan 0.000 0.508 27 V N 0.982 120.960 119.914 0.107 0.000 2.358 27 V HA -0.219 3.901 4.120 0.000 0.000 0.246 27 V C 2.570 178.683 176.094 0.032 0.000 1.047 27 V CA 1.835 64.163 62.300 0.048 0.000 1.035 27 V CB -0.360 31.484 31.823 0.034 0.000 0.658 27 V HN 0.269 nan 8.190 nan 0.000 0.452 28 K N 0.246 120.666 120.400 0.033 0.000 2.097 28 K HA -0.142 4.178 4.320 0.000 0.000 0.206 28 K C 2.165 178.780 176.600 0.025 0.000 1.049 28 K CA 1.466 57.776 56.287 0.040 0.000 0.933 28 K CB -0.353 32.158 32.500 0.018 0.000 0.717 28 K HN 0.427 nan 8.250 nan 0.000 0.442 29 A N 0.526 123.352 122.820 0.010 0.000 1.902 29 A HA -0.217 4.103 4.320 0.000 0.000 0.217 29 A C 2.079 179.672 177.584 0.015 0.000 1.181 29 A CA 1.749 53.790 52.037 0.007 0.000 0.623 29 A CB -0.560 18.437 19.000 -0.005 0.000 0.818 29 A HN 0.435 nan 8.150 nan 0.000 0.443 30 Q N -0.399 119.413 119.800 0.020 0.000 2.096 30 Q HA 0.110 4.450 4.340 0.000 0.000 0.197 30 Q C 1.716 177.698 176.000 -0.031 0.000 0.964 30 Q CA 1.436 57.240 55.803 0.001 0.000 0.838 30 Q CB -0.232 28.508 28.738 0.004 0.000 0.906 30 Q HN 0.608 nan 8.270 nan 0.000 0.444 31 L N -0.984 120.205 121.223 -0.057 0.000 2.416 31 L HA 0.324 4.664 4.340 0.000 0.000 0.216 31 L C 1.183 178.058 176.870 0.010 0.000 1.098 31 L CA 0.148 54.911 54.840 -0.127 0.000 0.840 31 L CB -0.426 41.371 42.059 -0.436 0.000 0.981 31 L HN 0.428 nan 8.230 nan 0.000 0.462 32 G N 0.050 108.883 108.800 0.055 0.000 2.645 32 G HA2 -0.041 3.919 3.960 0.000 0.000 0.246 32 G HA3 -0.041 3.919 3.960 0.000 0.000 0.246 32 G C 0.551 175.540 174.900 0.148 0.000 1.322 32 G CA -0.229 44.919 45.100 0.080 0.000 0.898 32 G HN 0.707 nan 8.290 nan 0.000 0.573 33 G N -1.496 107.359 108.800 0.092 0.000 2.614 33 G HA2 -0.089 3.871 3.960 0.000 0.000 0.303 33 G HA3 -0.089 3.871 3.960 0.000 0.000 0.303 33 G C 0.929 175.846 174.900 0.027 0.000 1.270 33 G CA 1.086 46.221 45.100 0.058 0.000 0.988 33 G HN 1.718 nan 8.290 nan 0.000 0.551 34 L N 1.420 122.614 121.223 -0.049 0.000 2.685 34 L HA 0.264 4.604 4.340 0.000 0.000 0.233 34 L C 0.884 177.704 176.870 -0.083 0.000 1.173 34 L CA -0.541 54.258 54.840 -0.067 0.000 0.961 34 L CB -0.234 41.770 42.059 -0.091 0.000 1.217 34 L HN 0.390 nan 8.230 nan 0.000 0.478 35 H N 1.056 120.124 119.070 -0.003 0.000 2.848 35 H HA 0.221 4.777 4.556 0.000 0.000 0.341 35 H C 0.364 175.687 175.328 -0.009 0.000 1.060 35 H CA 0.404 56.451 56.048 -0.003 0.000 1.444 35 H CB 1.261 31.023 29.762 -0.001 0.000 1.446 35 H HN 0.250 nan 8.280 nan 0.000 0.583 36 S N 1.435 117.205 115.700 0.117 0.000 2.704 36 S HA 0.734 5.204 4.470 0.000 0.000 0.296 36 S C -0.293 174.341 174.600 0.058 0.000 1.138 36 S CA -0.933 57.298 58.200 0.052 0.000 0.875 36 S CB 1.791 64.993 63.200 0.004 0.000 1.151 36 S HN 0.754 nan 8.310 nan 0.000 0.500 37 A N 0.693 123.519 122.820 0.010 0.000 2.386 37 A HA 0.505 4.825 4.320 0.000 0.000 0.248 37 A C -0.082 177.528 177.584 0.043 0.000 1.082 37 A CA -0.464 51.587 52.037 0.023 0.000 0.789 37 A CB -0.100 18.898 19.000 -0.002 0.000 1.025 37 A HN 0.717 nan 8.150 nan 0.000 0.490 38 K N 1.405 121.841 120.400 0.058 0.000 2.268 38 K HA 0.513 4.833 4.320 0.000 0.000 0.276 38 K C -1.263 175.387 176.600 0.083 0.000 1.080 38 K CA 0.366 56.695 56.287 0.070 0.000 0.910 38 K CB 0.710 33.248 32.500 0.064 0.000 1.163 38 K HN 0.572 nan 8.250 nan 0.000 0.465 39 I N 4.707 125.342 120.570 0.108 0.000 2.498 39 I HA 0.386 4.556 4.170 0.000 0.000 0.290 39 I C -0.481 175.713 176.117 0.128 0.000 1.032 39 I CA -0.869 60.513 61.300 0.135 0.000 1.073 39 I CB 1.826 39.951 38.000 0.209 0.000 1.251 39 I HN 0.389 nan 8.210 nan 0.000 0.426 40 I N 6.844 127.477 120.570 0.104 0.000 2.389 40 I HA 0.347 4.518 4.170 0.000 0.000 0.288 40 I C -0.912 175.256 176.117 0.085 0.000 0.999 40 I CA -0.748 60.603 61.300 0.085 0.000 1.129 40 I CB 1.818 39.864 38.000 0.077 0.000 1.288 40 I HN 0.296 nan 8.210 nan 0.000 0.444 41 L N 7.791 129.052 121.223 0.062 0.000 2.313 41 L HA 0.463 4.803 4.340 0.000 0.000 0.283 41 L C -1.469 175.429 176.870 0.047 0.000 1.013 41 L CA -0.340 54.533 54.840 0.054 0.000 0.816 41 L CB 1.141 43.208 42.059 0.013 0.000 1.236 41 L HN 0.412 nan 8.230 nan 0.000 0.419 42 Y N 3.922 124.211 120.300 -0.019 0.000 2.434 42 Y HA 0.518 5.068 4.550 0.000 0.000 0.341 42 Y C -0.058 175.828 175.900 -0.024 0.000 0.965 42 Y CA -0.099 57.989 58.100 -0.020 0.000 1.205 42 Y CB 1.227 39.674 38.460 -0.021 0.000 1.121 42 Y HN 0.728 nan 8.280 nan 0.000 0.507 43 S N 6.406 122.144 115.700 0.063 0.000 2.422 43 S HA 0.574 5.044 4.470 0.000 0.000 0.308 43 S C -0.459 174.233 174.600 0.154 0.000 1.097 43 S CA -0.698 57.557 58.200 0.093 0.000 1.099 43 S CB -0.390 62.816 63.200 0.010 0.000 0.976 43 S HN 0.643 nan 8.310 nan 0.000 0.471 44 V N 2.416 122.463 119.914 0.221 0.000 3.295 44 V HA 0.558 4.678 4.120 0.000 0.000 0.308 44 V C 0.236 176.443 176.094 0.189 0.000 1.068 44 V CA -0.865 61.578 62.300 0.237 0.000 1.062 44 V CB 0.868 32.806 31.823 0.191 0.000 1.162 44 V HN 0.752 nan 8.190 nan 0.000 0.456 45 D N 0.833 121.344 120.400 0.185 0.000 2.352 45 D HA 0.134 4.774 4.640 0.000 0.000 0.245 45 D C 0.465 176.934 176.300 0.282 0.000 1.224 45 D CA -0.429 53.692 54.000 0.201 0.000 0.879 45 D CB 0.495 41.385 40.800 0.149 0.000 1.057 45 D HN 0.540 nan 8.370 nan 0.000 0.491 46 F N 4.575 124.603 119.950 0.130 0.000 2.202 46 F HA -0.201 4.326 4.527 0.000 0.000 0.301 46 F C 1.940 177.793 175.800 0.089 0.000 1.082 46 F CA 1.432 59.494 58.000 0.103 0.000 1.313 46 F CB -0.480 38.594 39.000 0.123 0.000 1.024 46 F HN 0.676 nan 8.300 nan 0.000 0.495 47 H N 0.407 119.517 119.070 0.067 0.000 2.353 47 H HA -0.162 4.394 4.556 0.000 0.000 0.298 47 H C 1.982 177.259 175.328 -0.084 0.000 1.103 47 H CA 2.158 58.165 56.048 -0.067 0.000 1.293 47 H CB 0.021 29.780 29.762 -0.005 0.000 1.372 47 H HN 0.422 nan 8.280 nan 0.000 0.501 48 E N -0.136 120.111 120.200 0.079 0.000 2.077 48 E HA -0.131 4.219 4.350 0.000 0.000 0.193 48 E C 2.422 178.972 176.600 -0.084 0.000 0.989 48 E CA 0.722 57.128 56.400 0.011 0.000 0.800 48 E CB 0.231 29.967 29.700 0.061 0.000 0.746 48 E HN 0.394 nan 8.360 nan 0.000 0.452 49 I N 1.427 121.968 120.570 -0.048 0.000 2.202 49 I HA -0.206 3.964 4.170 0.000 0.000 0.242 49 I C 2.522 178.497 176.117 -0.236 0.000 1.091 49 I CA 1.195 62.448 61.300 -0.078 0.000 1.368 49 I CB -0.990 37.076 38.000 0.109 0.000 1.058 49 I HN 0.163 nan 8.210 nan 0.000 0.410 50 E N 1.156 121.113 120.200 -0.405 0.000 2.085 50 E HA -0.249 4.101 4.350 0.000 0.000 0.194 50 E C 2.075 178.444 176.600 -0.384 0.000 0.994 50 E CA 1.520 57.622 56.400 -0.496 0.000 0.801 50 E CB -0.022 29.244 29.700 -0.723 0.000 0.743 50 E HN 0.556 nan 8.360 nan 0.000 0.453 51 Q N -0.084 119.481 119.800 -0.390 0.000 2.084 51 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 51 Q C 2.576 178.422 176.000 -0.258 0.000 0.978 51 Q CA 1.244 56.857 55.803 -0.316 0.000 0.844 51 Q CB -0.076 28.483 28.738 -0.298 0.000 0.898 51 Q HN 0.323 nan 8.270 nan 0.000 0.426 52 L N 0.387 121.452 121.223 -0.262 0.000 2.056 52 L HA -0.220 4.120 4.340 0.000 0.000 0.207 52 L C 2.696 179.307 176.870 -0.431 0.000 1.078 52 L CA 1.277 55.943 54.840 -0.290 0.000 0.749 52 L CB -0.471 41.432 42.059 -0.261 0.000 0.901 52 L HN 0.310 nan 8.230 nan 0.000 0.433 53 Q N 0.359 119.873 119.800 -0.477 0.000 2.084 53 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 53 Q C 2.232 178.015 176.000 -0.361 0.000 0.978 53 Q CA 1.804 57.245 55.803 -0.604 0.000 0.844 53 Q CB -0.087 28.396 28.738 -0.426 0.000 0.898 53 Q HN 0.501 nan 8.270 nan 0.000 0.426 54 A N 0.644 123.311 122.820 -0.254 0.000 2.067 54 A HA -0.120 4.200 4.320 0.000 0.000 0.219 54 A C 1.646 179.145 177.584 -0.141 0.000 1.158 54 A CA 1.286 53.226 52.037 -0.161 0.000 0.661 54 A CB -0.126 18.778 19.000 -0.160 0.000 0.801 54 A HN 0.316 nan 8.150 nan 0.000 0.452 55 K N -1.323 118.966 120.400 -0.184 0.000 2.374 55 K HA 0.250 4.570 4.320 0.000 0.000 0.196 55 K C 0.924 177.437 176.600 -0.146 0.000 1.023 55 K CA 0.389 56.592 56.287 -0.140 0.000 1.103 55 K CB 0.111 32.530 32.500 -0.135 0.000 0.848 55 K HN 0.550 nan 8.250 nan 0.000 0.528 56 G N 2.846 111.507 108.800 -0.232 0.000 2.225 56 G HA2 -0.257 3.703 3.960 0.000 0.000 0.267 56 G HA3 -0.257 3.703 3.960 0.000 0.000 0.267 56 G C -0.342 174.379 174.900 -0.297 0.000 1.024 56 G CA 0.487 45.447 45.100 -0.233 0.000 0.784 56 G HN 0.386 nan 8.290 nan 0.000 0.507 57 D N -0.461 119.706 120.400 -0.389 0.000 2.563 57 D HA 0.327 4.967 4.640 0.000 0.000 0.222 57 D C 1.198 177.333 176.300 -0.275 0.000 1.145 57 D CA -0.929 52.934 54.000 -0.228 0.000 1.001 57 D CB -0.399 40.303 40.800 -0.163 0.000 1.049 57 D HN 0.458 nan 8.370 nan 0.000 0.515 58 W N 1.203 122.493 121.300 -0.016 0.000 2.467 58 W HA -0.096 4.564 4.660 0.000 0.000 0.275 58 W C 2.286 178.788 176.519 -0.029 0.000 1.239 58 W CA 0.007 57.335 57.345 -0.027 0.000 1.266 58 W CB 0.017 29.466 29.460 -0.018 0.000 1.112 58 W HN 0.328 nan 8.180 nan 0.000 0.576 59 Q N 0.333 120.230 119.800 0.162 0.000 2.020 59 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 59 Q C 1.983 178.005 176.000 0.038 0.000 0.982 59 Q CA 2.823 58.679 55.803 0.088 0.000 0.838 59 Q CB -0.815 27.960 28.738 0.062 0.000 0.899 59 Q HN 0.095 nan 8.270 nan 0.000 0.423 60 T N 0.327 114.881 114.554 0.001 0.000 2.821 60 T HA -0.051 4.299 4.350 0.000 0.000 0.267 60 T C 1.724 176.404 174.700 -0.034 0.000 1.046 60 T CA 1.188 63.273 62.100 -0.025 0.000 1.139 60 T CB -0.578 68.262 68.868 -0.046 0.000 0.871 60 T HN 0.459 nan 8.240 nan 0.000 0.454 61 A N 1.573 124.362 122.820 -0.051 0.000 1.908 61 A HA 0.109 4.429 4.320 0.000 0.000 0.218 61 A C 2.647 180.233 177.584 0.002 0.000 1.181 61 A CA 1.858 53.866 52.037 -0.048 0.000 0.627 61 A CB -1.107 17.834 19.000 -0.097 0.000 0.818 61 A HN 0.506 nan 8.150 nan 0.000 0.445 62 A N -0.876 121.970 122.820 0.044 0.000 1.933 62 A HA -0.228 4.092 4.320 0.000 0.000 0.218 62 A C 2.197 179.773 177.584 -0.013 0.000 1.175 62 A CA 1.867 53.920 52.037 0.028 0.000 0.628 62 A CB -0.560 18.471 19.000 0.052 0.000 0.814 62 A HN 0.677 nan 8.150 nan 0.000 0.444 63 Q N -0.664 119.128 119.800 -0.013 0.000 2.079 63 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 63 Q C 2.046 178.016 176.000 -0.051 0.000 0.974 63 Q CA 1.399 57.185 55.803 -0.028 0.000 0.840 63 Q CB -0.213 28.514 28.738 -0.018 0.000 0.898 63 Q HN 0.691 nan 8.270 nan 0.000 0.430 64 L N 0.220 121.413 121.223 -0.050 0.000 1.994 64 L HA -0.199 4.141 4.340 0.000 0.000 0.208 64 L C 2.129 178.929 176.870 -0.117 0.000 1.071 64 L CA 1.248 56.047 54.840 -0.068 0.000 0.745 64 L CB -0.145 41.886 42.059 -0.046 0.000 0.892 64 L HN 0.339 nan 8.230 nan 0.000 0.431 65 L N -1.320 119.842 121.223 -0.101 0.000 2.156 65 L HA -0.133 4.207 4.340 0.000 0.000 0.208 65 L C 2.569 179.344 176.870 -0.157 0.000 1.095 65 L CA 0.773 55.530 54.840 -0.138 0.000 0.770 65 L CB -0.453 41.546 42.059 -0.101 0.000 0.914 65 L HN 0.219 nan 8.230 nan 0.000 0.439 66 S N 0.162 115.792 115.700 -0.116 0.000 2.368 66 S HA -0.129 4.341 4.470 0.000 0.000 0.225 66 S C 1.726 176.240 174.600 -0.143 0.000 1.030 66 S CA 1.196 59.331 58.200 -0.109 0.000 0.999 66 S CB -0.254 62.904 63.200 -0.069 0.000 0.844 66 S HN 0.454 nan 8.310 nan 0.000 0.459 67 N N 2.011 120.621 118.700 -0.149 0.000 2.166 67 N HA 0.004 4.744 4.740 0.000 0.000 0.186 67 N C 1.796 177.134 175.510 -0.287 0.000 1.019 67 N CA 1.235 54.185 53.050 -0.167 0.000 0.856 67 N CB -0.679 37.737 38.487 -0.117 0.000 0.993 67 N HN 0.409 nan 8.380 nan 0.000 0.426 68 A N 0.991 123.544 122.820 -0.444 0.000 1.883 68 A HA -0.031 4.289 4.320 0.000 0.000 0.217 68 A C 2.366 179.696 177.584 -0.423 0.000 1.186 68 A CA 2.089 53.631 52.037 -0.825 0.000 0.624 68 A CB -0.950 17.509 19.000 -0.900 0.000 0.822 68 A HN 0.318 nan 8.150 nan 0.000 0.444 69 A N -0.252 122.412 122.820 -0.261 0.000 1.902 69 A HA -0.081 4.239 4.320 0.000 0.000 0.217 69 A C 2.125 179.617 177.584 -0.153 0.000 1.181 69 A CA 1.547 53.491 52.037 -0.156 0.000 0.623 69 A CB -0.602 18.326 19.000 -0.121 0.000 0.818 69 A HN 0.507 nan 8.150 nan 0.000 0.443 70 I N -0.367 120.084 120.570 -0.199 0.000 2.252 70 I HA -0.214 3.956 4.170 0.000 0.000 0.245 70 I C 2.665 178.531 176.117 -0.419 0.000 1.102 70 I CA 1.316 62.439 61.300 -0.295 0.000 1.385 70 I CB -0.243 37.592 38.000 -0.275 0.000 1.064 70 I HN 0.224 nan 8.210 nan 0.000 0.414 71 S N 0.910 116.468 115.700 -0.237 0.000 2.370 71 S HA -0.144 4.326 4.470 0.000 0.000 0.226 71 S C 1.986 176.606 174.600 0.034 0.000 1.033 71 S CA 1.325 59.495 58.200 -0.050 0.000 1.011 71 S CB -0.362 62.926 63.200 0.148 0.000 0.852 71 S HN 0.340 nan 8.310 nan 0.000 0.457 72 L N 1.235 122.476 121.223 0.030 0.000 2.083 72 L HA -0.103 4.237 4.340 0.000 0.000 0.209 72 L C 2.546 179.440 176.870 0.039 0.000 1.083 72 L CA 1.180 56.060 54.840 0.066 0.000 0.752 72 L CB -0.433 41.661 42.059 0.059 0.000 0.899 72 L HN 0.281 nan 8.230 nan 0.000 0.433 73 K N -0.553 119.832 120.400 -0.025 0.000 2.026 73 K HA -0.214 4.106 4.320 0.000 0.000 0.208 73 K C 2.228 178.888 176.600 0.101 0.000 1.048 73 K CA 1.358 57.648 56.287 0.006 0.000 0.929 73 K CB -0.048 32.424 32.500 -0.047 0.000 0.713 73 K HN 0.290 nan 8.250 nan 0.000 0.439 74 H N -0.124 118.970 119.070 0.039 0.000 2.387 74 H HA -0.088 4.469 4.556 0.000 0.000 0.299 74 H C 1.767 177.119 175.328 0.040 0.000 1.099 74 H CA 1.438 57.508 56.048 0.037 0.000 1.315 74 H CB -0.327 29.459 29.762 0.040 0.000 1.380 74 H HN 0.381 nan 8.280 nan 0.000 0.513 75 A N -0.791 122.132 122.820 0.171 0.000 2.169 75 A HA 0.322 4.642 4.320 0.000 0.000 0.212 75 A C 1.990 179.626 177.584 0.086 0.000 1.153 75 A CA 1.159 53.264 52.037 0.112 0.000 0.756 75 A CB -0.021 19.038 19.000 0.099 0.000 0.813 75 A HN 0.535 nan 8.150 nan 0.000 0.471 76 G N -2.489 106.364 108.800 0.088 0.000 2.227 76 G HA2 0.229 4.189 3.960 0.000 0.000 0.168 76 G HA3 0.229 4.189 3.960 0.000 0.000 0.168 76 G C 0.377 175.318 174.900 0.068 0.000 1.006 76 G CA 0.006 45.149 45.100 0.072 0.000 0.684 76 G HN 1.380 nan 8.290 nan 0.000 0.489 77 A N 0.216 123.078 122.820 0.069 0.000 2.483 77 A HA 0.596 4.916 4.320 0.000 0.000 0.238 77 A C 0.924 178.548 177.584 0.068 0.000 1.070 77 A CA 1.201 53.278 52.037 0.067 0.000 0.770 77 A CB 0.207 19.243 19.000 0.061 0.000 1.008 77 A HN 0.469 nan 8.150 nan 0.000 0.497 78 E N 0.221 120.470 120.200 0.082 0.000 2.526 78 E HA 0.323 4.673 4.350 0.000 0.000 0.208 78 E C -0.431 176.246 176.600 0.129 0.000 0.997 78 E CA 0.171 56.628 56.400 0.095 0.000 0.961 78 E CB 1.156 30.911 29.700 0.092 0.000 1.030 78 E HN 0.416 nan 8.360 nan 0.000 0.483 79 V N 0.843 120.828 119.914 0.118 0.000 3.167 79 V HA 0.294 4.414 4.120 0.000 0.000 0.293 79 V C -2.020 174.103 176.094 0.048 0.000 1.379 79 V CA -0.931 61.430 62.300 0.102 0.000 1.019 79 V CB 2.127 34.064 31.823 0.190 0.000 1.115 79 V HN -0.068 nan 8.190 nan 0.000 0.442 80 I N 4.954 125.529 120.570 0.008 0.000 2.441 80 I HA 0.595 4.765 4.170 0.000 0.000 0.295 80 I C -0.436 175.673 176.117 -0.014 0.000 0.994 80 I CA -0.625 60.670 61.300 -0.009 0.000 1.144 80 I CB 1.732 39.716 38.000 -0.028 0.000 1.314 80 I HN 0.387 nan 8.210 nan 0.000 0.445 81 V N 6.716 126.609 119.914 -0.035 0.000 2.483 81 V HA 0.359 4.479 4.120 0.000 0.000 0.297 81 V C -0.078 175.949 176.094 -0.112 0.000 1.027 81 V CA -0.750 61.511 62.300 -0.065 0.000 0.855 81 V CB 2.297 34.033 31.823 -0.146 0.000 0.995 81 V HN 0.409 nan 8.190 nan 0.000 0.424 82 V N 3.946 123.829 119.914 -0.052 0.000 2.364 82 V HA 0.138 4.258 4.120 0.000 0.000 0.272 82 V C 0.560 176.592 176.094 -0.104 0.000 1.036 82 V CA -0.341 61.871 62.300 -0.146 0.000 0.880 82 V CB 1.221 32.827 31.823 -0.362 0.000 0.991 82 V HN 1.051 nan 8.190 nan 0.000 0.460 83 C N 4.321 123.421 119.300 -0.333 0.000 2.554 83 C HA 0.470 4.930 4.460 0.000 0.000 0.434 83 C C 0.989 175.889 174.990 -0.150 0.000 1.316 83 C CA 0.015 58.630 59.018 -0.672 0.000 1.671 83 C CB -1.849 25.358 27.740 -0.888 0.000 2.172 83 C HN 0.957 nan 8.230 nan 0.000 0.601 84 T N -0.533 114.073 114.554 0.087 0.000 2.830 84 T HA 0.195 4.545 4.350 0.000 0.000 0.322 84 T C 0.490 175.368 174.700 0.296 0.000 1.501 84 T CA -0.333 61.862 62.100 0.159 0.000 1.036 84 T CB 1.051 69.946 68.868 0.044 0.000 1.379 84 T HN 0.216 nan 8.240 nan 0.000 0.493 85 N N 0.861 119.712 118.700 0.251 0.000 2.176 85 N HA 0.039 4.779 4.740 0.000 0.000 0.187 85 N C 1.133 176.824 175.510 0.301 0.000 1.043 85 N CA 1.870 55.101 53.050 0.301 0.000 0.851 85 N CB -0.526 38.082 38.487 0.201 0.000 1.018 85 N HN 0.885 nan 8.380 nan 0.000 0.436 89 K N 1.700 121.694 120.400 -0.676 0.000 2.160 89 K HA -0.073 4.247 4.320 0.000 0.000 0.206 89 K C 1.008 177.450 176.600 -0.264 0.000 1.047 89 K CA 1.961 57.864 56.287 -0.640 0.000 0.930 89 K CB 0.199 32.072 32.500 -1.045 0.000 0.720 89 K HN 0.254 nan 8.250 nan 0.000 0.450 90 V N -3.239 116.575 119.914 -0.165 0.000 3.085 90 V HA 0.425 4.546 4.120 0.000 0.000 0.345 90 V C 1.286 177.353 176.094 -0.046 0.000 1.397 90 V CA 0.230 62.495 62.300 -0.057 0.000 1.165 90 V CB 0.146 31.981 31.823 0.019 0.000 1.153 90 V HN 0.188 nan 8.190 nan 0.000 0.495 91 A N 0.795 123.588 122.820 -0.045 0.000 1.908 91 A HA -0.179 4.141 4.320 0.000 0.000 0.218 91 A C 1.843 179.448 177.584 0.034 0.000 1.181 91 A CA 2.352 54.367 52.037 -0.037 0.000 0.627 91 A CB -0.554 18.460 19.000 0.023 0.000 0.818 91 A HN 0.549 nan 8.150 nan 0.000 0.445 92 D N 0.326 120.770 120.400 0.072 0.000 2.144 92 D HA -0.111 4.530 4.640 0.000 0.000 0.199 92 D C 1.336 177.649 176.300 0.022 0.000 0.984 92 D CA 1.303 55.336 54.000 0.055 0.000 0.834 92 D CB -0.352 40.478 40.800 0.051 0.000 0.955 92 D HN 0.477 nan 8.370 nan 0.000 0.465 93 D N 0.234 120.640 120.400 0.010 0.000 2.149 93 D HA -0.053 4.587 4.640 0.000 0.000 0.201 93 D C 2.344 178.636 176.300 -0.013 0.000 0.972 93 D CA 0.342 54.343 54.000 0.001 0.000 0.835 93 D CB 0.011 40.814 40.800 0.005 0.000 0.966 93 D HN 0.287 nan 8.370 nan 0.000 0.476 94 I N 1.226 121.780 120.570 -0.027 0.000 2.179 94 I HA -0.236 3.934 4.170 0.000 0.000 0.242 94 I C 2.598 178.693 176.117 -0.037 0.000 1.088 94 I CA 1.064 62.335 61.300 -0.048 0.000 1.357 94 I CB -0.216 37.736 38.000 -0.079 0.000 1.051 94 I HN -0.037 nan 8.210 nan 0.000 0.409 95 E N 1.270 121.460 120.200 -0.018 0.000 2.058 95 E HA -0.269 4.081 4.350 0.000 0.000 0.194 95 E C 2.273 178.870 176.600 -0.004 0.000 0.997 95 E CA 1.509 57.906 56.400 -0.005 0.000 0.801 95 E CB -0.070 29.641 29.700 0.018 0.000 0.746 95 E HN 0.482 nan 8.360 nan 0.000 0.450 96 A N 0.960 123.779 122.820 -0.001 0.000 1.933 96 A HA -0.097 4.223 4.320 0.000 0.000 0.218 96 A C 2.358 179.937 177.584 -0.007 0.000 1.175 96 A CA 1.773 53.810 52.037 -0.000 0.000 0.628 96 A CB -0.708 18.293 19.000 0.002 0.000 0.814 96 A HN 0.422 nan 8.150 nan 0.000 0.444 97 A N -0.628 122.182 122.820 -0.017 0.000 1.969 97 A HA -0.141 4.179 4.320 0.000 0.000 0.218 97 A C 2.289 179.853 177.584 -0.034 0.000 1.169 97 A CA 1.818 53.839 52.037 -0.026 0.000 0.635 97 A CB -1.138 17.839 19.000 -0.038 0.000 0.810 97 A HN 1.225 nan 8.150 nan 0.000 0.445 98 C N -3.600 115.678 119.300 -0.038 0.000 2.865 98 C HA 0.556 5.016 4.460 0.000 0.000 0.280 98 C C 1.863 176.842 174.990 -0.019 0.000 1.255 98 C CA 0.290 59.280 59.018 -0.047 0.000 1.705 98 C CB -0.481 27.221 27.740 -0.063 0.000 2.080 98 C HN 1.632 nan 8.230 nan 0.000 0.591 99 G N 1.417 110.214 108.800 -0.006 0.000 2.160 99 G HA2 -0.208 3.752 3.960 0.000 0.000 0.251 99 G HA3 -0.208 3.752 3.960 0.000 0.000 0.251 99 G C -0.258 174.653 174.900 0.018 0.000 1.008 99 G CA 0.678 45.784 45.100 0.009 0.000 0.724 99 G HN 0.688 nan 8.290 nan 0.000 0.514 100 L N 0.717 121.949 121.223 0.014 0.000 2.330 100 L HA 0.566 4.906 4.340 0.000 0.000 0.271 100 L C -1.677 175.209 176.870 0.026 0.000 1.013 100 L CA -2.608 52.249 54.840 0.029 0.000 0.816 100 L CB 1.871 43.946 42.059 0.027 0.000 1.287 100 L HN -0.102 nan 8.230 nan 0.000 0.435 101 P HA 0.101 nan 4.420 nan 0.000 0.269 101 P C -1.129 176.158 177.300 -0.022 0.000 1.209 101 P CA -0.146 62.959 63.100 0.009 0.000 0.776 101 P CB 1.254 32.961 31.700 0.012 0.000 0.876 102 L N 3.439 124.653 121.223 -0.016 0.000 2.333 102 L HA 0.396 4.736 4.340 0.000 0.000 0.280 102 L C -0.742 176.140 176.870 0.019 0.000 1.004 102 L CA -1.260 53.581 54.840 0.002 0.000 0.820 102 L CB 1.511 43.587 42.059 0.029 0.000 1.247 102 L HN 0.128 nan 8.230 nan 0.000 0.416 103 L N 5.680 126.916 121.223 0.021 0.000 2.282 103 L HA 0.303 4.643 4.340 0.000 0.000 0.287 103 L C -0.203 176.844 176.870 0.296 0.000 1.075 103 L CA 0.131 55.013 54.840 0.069 0.000 0.839 103 L CB -0.117 41.941 42.059 -0.002 0.000 1.219 103 L HN 0.554 nan 8.230 nan 0.000 0.434 104 H N 4.386 123.539 119.070 0.138 0.000 2.803 104 H HA 0.023 4.579 4.556 0.000 0.000 0.330 104 H C 1.234 176.467 175.328 -0.157 0.000 1.057 104 H CA 0.543 56.667 56.048 0.127 0.000 1.458 104 H CB 1.179 30.986 29.762 0.075 0.000 1.470 104 H HN 0.829 nan 8.280 nan 0.000 0.560 105 I N 4.141 124.338 120.570 -0.622 0.000 2.264 105 I HA -0.316 3.854 4.170 0.000 0.000 0.248 105 I C 2.023 177.961 176.117 -0.297 0.000 1.111 105 I CA 1.679 62.456 61.300 -0.872 0.000 1.382 105 I CB -0.130 37.282 38.000 -0.979 0.000 1.060 105 I HN 0.715 nan 8.210 nan 0.000 0.418 106 A N -0.074 122.684 122.820 -0.103 0.000 1.968 106 A HA -0.187 4.134 4.320 0.000 0.000 0.217 106 A C 1.882 179.261 177.584 -0.342 0.000 1.169 106 A CA 1.696 53.442 52.037 -0.485 0.000 0.638 106 A CB -0.517 18.038 19.000 -0.743 0.000 0.812 106 A HN 0.434 nan 8.150 nan 0.000 0.446 107 D N 0.416 120.732 120.400 -0.139 0.000 2.117 107 D HA -0.048 4.592 4.640 0.000 0.000 0.198 107 D C 2.242 178.440 176.300 -0.170 0.000 0.982 107 D CA 1.499 55.418 54.000 -0.136 0.000 0.828 107 D CB -0.472 40.361 40.800 0.055 0.000 0.967 107 D HN 0.402 nan 8.370 nan 0.000 0.464 108 A N 0.359 123.138 122.820 -0.070 0.000 1.908 108 A HA -0.172 4.148 4.320 0.000 0.000 0.218 108 A C 2.380 179.932 177.584 -0.053 0.000 1.181 108 A CA 2.117 54.146 52.037 -0.013 0.000 0.627 108 A CB -0.892 18.167 19.000 0.097 0.000 0.818 108 A HN 0.213 nan 8.150 nan 0.000 0.445 109 T N -0.068 114.430 114.554 -0.093 0.000 2.857 109 T HA 0.093 4.444 4.350 0.000 0.000 0.266 109 T C 2.214 176.789 174.700 -0.208 0.000 1.048 109 T CA 1.256 63.311 62.100 -0.075 0.000 1.139 109 T CB -0.361 68.501 68.868 -0.009 0.000 0.874 109 T HN 0.584 nan 8.240 nan 0.000 0.455 110 A N 1.023 123.621 122.820 -0.370 0.000 1.940 110 A HA -0.064 4.256 4.320 0.000 0.000 0.219 110 A C 2.542 179.907 177.584 -0.365 0.000 1.176 110 A CA 1.321 53.044 52.037 -0.522 0.000 0.631 110 A CB -1.025 17.271 19.000 -1.173 0.000 0.814 110 A HN 0.354 nan 8.150 nan 0.000 0.446 111 V N 0.042 119.792 119.914 -0.273 0.000 2.343 111 V HA -0.267 3.853 4.120 0.000 0.000 0.247 111 V C 2.760 178.820 176.094 -0.055 0.000 1.051 111 V CA 2.080 64.308 62.300 -0.121 0.000 1.036 111 V CB -0.706 31.085 31.823 -0.054 0.000 0.654 111 V HN 0.558 nan 8.190 nan 0.000 0.451 112 Q N -0.528 119.260 119.800 -0.019 0.000 2.084 112 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 112 Q C 2.238 178.295 176.000 0.095 0.000 0.978 112 Q CA 1.695 57.548 55.803 0.085 0.000 0.844 112 Q CB -0.379 28.476 28.738 0.196 0.000 0.898 112 Q HN 0.600 nan 8.270 nan 0.000 0.426 113 I N 0.753 121.262 120.570 -0.102 0.000 2.179 113 I HA -0.296 3.874 4.170 0.000 0.000 0.242 113 I C 2.248 178.303 176.117 -0.103 0.000 1.088 113 I CA 1.298 62.441 61.300 -0.262 0.000 1.357 113 I CB -0.196 37.507 38.000 -0.495 0.000 1.051 113 I HN 0.164 nan 8.210 nan 0.000 0.409 114 K N 0.349 120.694 120.400 -0.093 0.000 2.097 114 K HA -0.165 4.155 4.320 0.000 0.000 0.205 114 K C 2.093 178.688 176.600 -0.009 0.000 1.050 114 K CA 1.091 57.349 56.287 -0.048 0.000 0.938 114 K CB -0.150 32.325 32.500 -0.041 0.000 0.718 114 K HN 0.404 nan 8.250 nan 0.000 0.442 115 Q N 0.581 120.385 119.800 0.007 0.000 2.291 115 Q HA -0.141 4.200 4.340 0.000 0.000 0.205 115 Q C 1.211 177.233 176.000 0.037 0.000 0.970 115 Q CA 1.030 56.847 55.803 0.023 0.000 0.876 115 Q CB 0.155 28.911 28.738 0.029 0.000 0.935 115 Q HN 0.389 nan 8.270 nan 0.000 0.455 116 Q N -0.861 118.975 119.800 0.060 0.000 2.246 116 Q HA 0.142 4.482 4.340 0.000 0.000 0.202 116 Q C 0.452 176.484 176.000 0.053 0.000 0.883 116 Q CA 0.243 56.092 55.803 0.077 0.000 0.952 116 Q CB 0.884 29.719 28.738 0.162 0.000 1.078 116 Q HN 0.458 nan 8.270 nan 0.000 0.493 117 G N 1.677 110.493 108.800 0.026 0.000 2.221 117 G HA2 -0.274 3.686 3.960 0.000 0.000 0.265 117 G HA3 -0.274 3.686 3.960 0.000 0.000 0.265 117 G C -0.024 174.880 174.900 0.006 0.000 1.041 117 G CA 0.023 45.130 45.100 0.012 0.000 0.807 117 G HN 0.353 nan 8.290 nan 0.000 0.502 118 I N 0.769 121.336 120.570 -0.006 0.000 2.359 118 I HA 0.359 4.529 4.170 0.000 0.000 0.294 118 I C 0.648 176.733 176.117 -0.055 0.000 0.987 118 I CA -0.370 60.914 61.300 -0.026 0.000 1.225 118 I CB 1.484 39.457 38.000 -0.044 0.000 1.366 118 I HN 0.229 nan 8.210 nan 0.000 0.466 119 D N 4.918 125.292 120.400 -0.043 0.000 2.503 119 D HA 0.056 4.696 4.640 0.000 0.000 0.218 119 D C 0.141 176.413 176.300 -0.047 0.000 1.183 119 D CA -0.159 53.813 54.000 -0.046 0.000 0.827 119 D CB 0.482 41.264 40.800 -0.030 0.000 1.034 119 D HN 0.343 nan 8.370 nan 0.000 0.510 120 K N 0.545 120.918 120.400 -0.046 0.000 2.613 120 K HA 0.491 4.811 4.320 0.000 0.000 0.248 120 K C -1.887 174.686 176.600 -0.045 0.000 0.959 120 K CA -0.733 55.530 56.287 -0.039 0.000 0.855 120 K CB 1.458 33.945 32.500 -0.022 0.000 1.143 120 K HN -0.006 nan 8.250 nan 0.000 0.437 121 I N 2.234 122.770 120.570 -0.057 0.000 2.740 121 I HA 0.556 4.726 4.170 0.000 0.000 0.303 121 I C -0.299 175.803 176.117 -0.025 0.000 1.044 121 I CA -0.357 60.905 61.300 -0.064 0.000 1.064 121 I CB 2.148 40.062 38.000 -0.142 0.000 1.249 121 I HN 0.659 nan 8.210 nan 0.000 0.433 122 G N 5.423 114.225 108.800 0.003 0.000 2.412 122 G HA2 0.590 4.550 3.960 0.000 0.000 0.318 122 G HA3 0.590 4.550 3.960 0.000 0.000 0.318 122 G C -1.841 173.084 174.900 0.042 0.000 1.146 122 G CA -0.358 44.756 45.100 0.025 0.000 0.882 122 G HN 0.591 nan 8.290 nan 0.000 0.501 123 L N 1.450 122.693 121.223 0.032 0.000 2.439 123 L HA 0.673 5.013 4.340 0.000 0.000 0.270 123 L C -1.109 175.764 176.870 0.005 0.000 0.972 123 L CA -0.625 54.235 54.840 0.034 0.000 0.836 123 L CB 1.620 43.690 42.059 0.019 0.000 1.255 123 L HN 0.421 nan 8.230 nan 0.000 0.404 124 L N 5.061 126.298 121.223 0.023 0.000 2.362 124 L HA 1.034 5.374 4.340 0.000 0.000 0.271 124 L C 0.306 177.138 176.870 -0.063 0.000 1.002 124 L CA -0.306 54.505 54.840 -0.049 0.000 0.818 124 L CB 1.944 43.960 42.059 -0.072 0.000 1.298 124 L HN 0.837 nan 8.230 nan 0.000 0.420 125 G N 0.201 108.950 108.800 -0.084 0.000 2.325 125 G HA2 0.277 4.237 3.960 0.000 0.000 0.295 125 G HA3 0.277 4.237 3.960 0.000 0.000 0.295 125 G C -0.754 174.132 174.900 -0.024 0.000 1.274 125 G CA -0.097 44.963 45.100 -0.067 0.000 0.857 125 G HN 0.585 nan 8.290 nan 0.000 0.499 126 T N -1.295 113.276 114.554 0.030 0.000 2.802 126 T HA 0.291 4.641 4.350 0.000 0.000 0.305 126 T C 1.469 176.261 174.700 0.153 0.000 1.053 126 T CA 0.400 62.588 62.100 0.147 0.000 1.058 126 T CB 1.218 70.290 68.868 0.339 0.000 0.988 126 T HN 0.638 nan 8.240 nan 0.000 0.539 127 R N -0.017 120.579 120.500 0.160 0.000 2.127 127 R HA -0.080 4.260 4.340 0.000 0.000 0.238 127 R C 2.056 178.404 176.300 0.080 0.000 1.134 127 R CA 1.508 57.642 56.100 0.057 0.000 0.975 127 R CB -0.599 29.693 30.300 -0.014 0.000 0.865 127 R HN 0.715 nan 8.270 nan 0.000 0.447 128 Y N 0.717 121.125 120.300 0.180 0.000 2.081 128 Y HA -0.217 4.333 4.550 0.000 0.000 0.280 128 Y C 1.745 177.735 175.900 0.150 0.000 1.163 128 Y CA 1.256 59.503 58.100 0.244 0.000 1.135 128 Y CB -0.782 37.903 38.460 0.376 0.000 0.970 128 Y HN 0.005 nan 8.280 nan 0.000 0.498 132 Q N 0.000 119.792 119.800 -0.014 0.000 2.169 132 Q HA 0.373 4.713 4.340 0.000 0.000 0.234 132 Q C 1.179 177.141 176.000 -0.063 0.000 0.980 132 Q CA 0.380 56.197 55.803 0.023 0.000 0.941 132 Q CB 0.980 29.851 28.738 0.222 0.000 1.199 132 Q HN 0.225 nan 8.270 nan 0.000 0.496 133 G N 0.226 109.037 108.800 0.018 0.000 2.421 133 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 133 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 133 G C 1.178 176.071 174.900 -0.011 0.000 1.143 133 G CA 0.593 45.692 45.100 -0.001 0.000 0.784 133 G HN 0.615 nan 8.290 nan 0.000 0.541 134 F N -0.913 119.072 119.950 0.058 0.000 2.269 134 F HA 0.112 4.639 4.527 0.000 0.000 0.301 134 F C 2.013 177.907 175.800 0.158 0.000 1.082 134 F CA 0.840 58.902 58.000 0.102 0.000 1.360 134 F CB -0.362 38.712 39.000 0.124 0.000 1.041 134 F HN 0.164 nan 8.300 nan 0.000 0.512 135 Y N 0.166 120.017 120.300 -0.748 0.000 2.583 135 Y HA 0.248 4.798 4.550 0.000 0.000 0.270 135 Y C 2.847 178.582 175.900 -0.274 0.000 1.113 135 Y CA 0.453 58.287 58.100 -0.443 0.000 1.307 135 Y CB -0.476 37.624 38.460 -0.599 0.000 1.369 135 Y HN -0.201 nan 8.280 nan 0.000 0.506 136 R N 0.597 121.091 120.500 -0.010 0.000 2.082 136 R HA -0.147 4.193 4.340 0.000 0.000 0.234 136 R C 2.183 178.444 176.300 -0.064 0.000 1.136 136 R CA 1.921 58.022 56.100 0.001 0.000 0.935 136 R CB -1.178 29.102 30.300 -0.033 0.000 0.842 136 R HN 0.581 nan 8.270 nan 0.000 0.430 137 G N 0.548 109.299 108.800 -0.082 0.000 2.462 137 G HA2 -0.291 3.669 3.960 0.000 0.000 0.220 137 G HA3 -0.291 3.669 3.960 0.000 0.000 0.220 137 G C 1.640 176.491 174.900 -0.082 0.000 1.121 137 G CA 0.736 45.795 45.100 -0.067 0.000 0.758 137 G HN 0.375 nan 8.290 nan 0.000 0.559 138 R N -0.222 120.209 120.500 -0.115 0.000 2.090 138 R HA 0.154 4.494 4.340 0.000 0.000 0.228 138 R C 2.480 178.729 176.300 -0.085 0.000 1.110 138 R CA 0.584 56.601 56.100 -0.138 0.000 0.973 138 R CB -0.294 29.877 30.300 -0.215 0.000 0.869 138 R HN 0.373 nan 8.270 nan 0.000 0.440 139 L N -0.243 120.912 121.223 -0.113 0.000 2.012 139 L HA -0.194 4.146 4.340 0.000 0.000 0.210 139 L C 2.284 179.143 176.870 -0.019 0.000 1.073 139 L CA 1.855 56.657 54.840 -0.065 0.000 0.748 139 L CB -0.629 41.352 42.059 -0.130 0.000 0.891 139 L HN 0.300 nan 8.230 nan 0.000 0.431 140 T N -1.372 113.155 114.554 -0.046 0.000 2.698 140 T HA -0.112 4.238 4.350 0.000 0.000 0.260 140 T C 1.841 176.510 174.700 -0.051 0.000 1.044 140 T CA 0.837 62.912 62.100 -0.042 0.000 1.149 140 T CB -0.066 68.776 68.868 -0.042 0.000 0.864 140 T HN 0.219 nan 8.240 nan 0.000 0.419 141 E N 1.165 121.324 120.200 -0.068 0.000 2.031 141 E HA -0.091 4.259 4.350 0.000 0.000 0.193 141 E C 2.212 178.738 176.600 -0.123 0.000 0.994 141 E CA 1.159 57.510 56.400 -0.082 0.000 0.800 141 E CB -0.188 29.465 29.700 -0.079 0.000 0.752 141 E HN 0.387 nan 8.360 nan 0.000 0.447 142 K N -0.440 119.849 120.400 -0.185 0.000 2.186 142 K HA -0.070 4.250 4.320 0.000 0.000 0.202 142 K C 1.530 177.857 176.600 -0.454 0.000 1.052 142 K CA 0.843 56.918 56.287 -0.353 0.000 0.965 142 K CB 0.196 32.397 32.500 -0.499 0.000 0.746 142 K HN 0.171 nan 8.250 nan 0.000 0.457 143 H N -1.695 117.311 119.070 -0.107 0.000 2.755 143 H HA 0.173 4.729 4.556 0.000 0.000 0.273 143 H C 0.735 176.013 175.328 -0.083 0.000 1.055 143 H CA 0.656 56.645 56.048 -0.099 0.000 1.191 143 H CB 1.417 31.105 29.762 -0.123 0.000 1.536 143 H HN 0.454 nan 8.280 nan 0.000 0.529 144 G N 1.985 110.786 108.800 0.002 0.000 2.179 144 G HA2 -0.285 3.675 3.960 0.000 0.000 0.257 144 G HA3 -0.285 3.675 3.960 0.000 0.000 0.257 144 G C 0.182 175.073 174.900 -0.016 0.000 1.010 144 G CA 0.257 45.347 45.100 -0.015 0.000 0.736 144 G HN 0.337 nan 8.290 nan 0.000 0.513 145 I N 0.613 121.174 120.570 -0.016 0.000 2.342 145 I HA 0.285 4.455 4.170 0.000 0.000 0.291 145 I C 0.749 176.840 176.117 -0.043 0.000 1.010 145 I CA -0.580 60.694 61.300 -0.042 0.000 1.308 145 I CB 1.408 39.363 38.000 -0.074 0.000 1.400 145 I HN 0.222 nan 8.210 nan 0.000 0.488 146 E N 5.822 125.997 120.200 -0.041 0.000 2.316 146 E HA 0.293 4.643 4.350 0.000 0.000 0.275 146 E C -1.345 175.232 176.600 -0.037 0.000 1.029 146 E CA -0.422 55.957 56.400 -0.035 0.000 0.871 146 E CB 1.068 30.751 29.700 -0.028 0.000 1.022 146 E HN 0.351 nan 8.360 nan 0.000 0.418 147 V N 6.637 126.533 119.914 -0.031 0.000 2.378 147 V HA 0.287 4.407 4.120 0.000 0.000 0.288 147 V C -0.244 175.838 176.094 -0.019 0.000 1.016 147 V CA -0.830 61.455 62.300 -0.025 0.000 0.840 147 V CB 1.245 33.057 31.823 -0.019 0.000 0.994 147 V HN 0.606 nan 8.190 nan 0.000 0.431 148 I N 4.791 125.352 120.570 -0.015 0.000 2.354 148 I HA 0.520 4.690 4.170 0.000 0.000 0.292 148 I C 0.592 176.702 176.117 -0.012 0.000 0.989 148 I CA -0.015 61.277 61.300 -0.013 0.000 1.188 148 I CB 1.734 39.728 38.000 -0.010 0.000 1.342 148 I HN 0.739 nan 8.210 nan 0.000 0.457 149 T N 3.914 118.457 114.554 -0.018 0.000 2.940 149 T HA 0.712 5.062 4.350 0.000 0.000 0.288 149 T C -2.625 172.057 174.700 -0.030 0.000 1.045 149 T CA -1.960 60.125 62.100 -0.025 0.000 1.018 149 T CB 1.707 70.558 68.868 -0.028 0.000 1.151 149 T HN 0.214 nan 8.240 nan 0.000 0.529 150 P HA 0.224 nan 4.420 nan 0.000 0.271 150 P C -0.376 176.902 177.300 -0.037 0.000 1.244 150 P CA -0.311 62.761 63.100 -0.047 0.000 0.793 150 P CB 0.159 31.814 31.700 -0.076 0.000 0.984 151 D N -0.539 119.842 120.400 -0.032 0.000 2.369 151 D HA -0.037 4.603 4.640 0.000 0.000 0.241 151 D C 0.537 176.821 176.300 -0.027 0.000 1.271 151 D CA -0.040 53.944 54.000 -0.025 0.000 0.942 151 D CB -0.180 40.608 40.800 -0.020 0.000 1.129 151 D HN 0.200 nan 8.370 nan 0.000 0.476 152 D N -0.348 120.040 120.400 -0.021 0.000 2.133 152 D HA -0.172 4.468 4.640 0.000 0.000 0.192 152 D C 1.931 178.219 176.300 -0.020 0.000 1.001 152 D CA 2.079 56.067 54.000 -0.019 0.000 0.844 152 D CB -0.792 39.999 40.800 -0.015 0.000 0.944 152 D HN 0.527 nan 8.370 nan 0.000 0.447 153 T N 1.094 115.638 114.554 -0.018 0.000 2.708 153 T HA -0.130 4.220 4.350 0.000 0.000 0.266 153 T C 1.309 175.996 174.700 -0.022 0.000 1.037 153 T CA 1.460 63.551 62.100 -0.015 0.000 1.146 153 T CB -0.279 68.582 68.868 -0.012 0.000 0.865 153 T HN 0.080 nan 8.240 nan 0.000 0.435 154 D N 0.688 121.068 120.400 -0.034 0.000 2.178 154 D HA 0.004 4.644 4.640 0.000 0.000 0.202 154 D C 2.386 178.643 176.300 -0.072 0.000 0.974 154 D CA 0.687 54.654 54.000 -0.055 0.000 0.841 154 D CB -0.210 40.550 40.800 -0.066 0.000 0.953 154 D HN 0.317 nan 8.370 nan 0.000 0.478 155 R N 0.439 120.905 120.500 -0.056 0.000 2.081 155 R HA -0.130 4.210 4.340 0.000 0.000 0.235 155 R C 2.104 178.388 176.300 -0.026 0.000 1.131 155 R CA 1.016 57.086 56.100 -0.051 0.000 0.960 155 R CB -0.151 30.127 30.300 -0.037 0.000 0.856 155 R HN 0.097 nan 8.270 nan 0.000 0.436 156 E N 0.893 121.084 120.200 -0.014 0.000 2.077 156 E HA -0.148 4.202 4.350 0.000 0.000 0.193 156 E C 1.817 178.430 176.600 0.021 0.000 0.989 156 E CA 1.624 58.028 56.400 0.006 0.000 0.800 156 E CB -0.138 29.563 29.700 0.002 0.000 0.746 156 E HN 0.332 nan 8.360 nan 0.000 0.452 157 A N -0.113 122.711 122.820 0.008 0.000 1.873 157 A HA -0.133 4.187 4.320 0.000 0.000 0.215 157 A C 2.516 180.131 177.584 0.051 0.000 1.186 157 A CA 1.603 53.657 52.037 0.029 0.000 0.616 157 A CB -0.886 18.123 19.000 0.015 0.000 0.823 157 A HN 0.184 nan 8.150 nan 0.000 0.442 158 V N 0.857 120.747 119.914 -0.041 0.000 2.282 158 V HA -0.320 3.800 4.120 0.000 0.000 0.249 158 V C 2.450 178.583 176.094 0.065 0.000 1.057 158 V CA 2.559 64.796 62.300 -0.104 0.000 1.032 158 V CB -1.127 30.513 31.823 -0.304 0.000 0.645 158 V HN 0.798 nan 8.190 nan 0.000 0.447 159 N N -0.046 118.691 118.700 0.062 0.000 2.106 159 N HA -0.194 4.546 4.740 0.000 0.000 0.188 159 N C 2.018 177.659 175.510 0.218 0.000 1.029 159 N CA 1.531 54.668 53.050 0.145 0.000 0.848 159 N CB -0.237 38.345 38.487 0.158 0.000 1.007 159 N HN 0.333 nan 8.380 nan 0.000 0.423 160 R N 0.127 120.725 120.500 0.162 0.000 2.091 160 R HA -0.046 4.294 4.340 0.000 0.000 0.238 160 R C 2.079 178.465 176.300 0.143 0.000 1.136 160 R CA 1.451 57.644 56.100 0.154 0.000 0.959 160 R CB -0.326 30.031 30.300 0.095 0.000 0.856 160 R HN 0.328 nan 8.270 nan 0.000 0.437 161 I N 0.377 121.026 120.570 0.132 0.000 2.226 161 I HA -0.301 3.869 4.170 0.000 0.000 0.245 161 I C 2.166 178.307 176.117 0.039 0.000 1.100 161 I CA 1.255 62.614 61.300 0.098 0.000 1.374 161 I CB -0.141 37.962 38.000 0.172 0.000 1.057 161 I HN 0.241 nan 8.210 nan 0.000 0.413 162 I N -0.548 120.044 120.570 0.036 0.000 2.179 162 I HA -0.316 3.854 4.170 0.000 0.000 0.242 162 I C 2.376 178.413 176.117 -0.134 0.000 1.088 162 I CA 1.696 62.934 61.300 -0.105 0.000 1.357 162 I CB -0.418 37.447 38.000 -0.226 0.000 1.051 162 I HN 0.131 nan 8.210 nan 0.000 0.409 163 Y N 0.897 121.231 120.300 0.058 0.000 2.220 163 Y HA -0.150 4.400 4.550 0.000 0.000 0.291 163 Y C 2.473 178.395 175.900 0.036 0.000 1.129 163 Y CA 1.183 59.316 58.100 0.054 0.000 1.161 163 Y CB -0.322 38.177 38.460 0.064 0.000 0.997 163 Y HN 0.179 nan 8.280 nan 0.000 0.522 164 E N -0.747 119.559 120.200 0.177 0.000 2.318 164 E HA -0.053 4.297 4.350 0.000 0.000 0.193 164 E C 1.174 177.807 176.600 0.056 0.000 0.998 164 E CA 0.792 57.255 56.400 0.104 0.000 0.859 164 E CB 0.205 29.957 29.700 0.087 0.000 0.812 164 E HN 0.620 nan 8.360 nan 0.000 0.492 165 E N 0.048 120.267 120.200 0.031 0.000 2.756 165 E HA 0.109 4.459 4.350 0.000 0.000 0.192 165 E C 2.065 178.647 176.600 -0.030 0.000 1.022 165 E CA -0.145 56.252 56.400 -0.004 0.000 1.224 165 E CB 0.028 29.714 29.700 -0.024 0.000 1.252 165 E HN -0.002 nan 8.360 nan 0.000 0.494 166 L N 1.286 122.472 121.223 -0.061 0.000 2.083 166 L HA -0.156 4.184 4.340 0.000 0.000 0.209 166 L C 2.469 179.302 176.870 -0.062 0.000 1.083 166 L CA 0.796 55.583 54.840 -0.087 0.000 0.752 166 L CB -0.481 41.496 42.059 -0.136 0.000 0.899 166 L HN 0.307 nan 8.230 nan 0.000 0.433 167 C N -0.015 119.259 119.300 -0.044 0.000 2.419 167 C HA -0.079 4.381 4.460 0.000 0.000 0.283 167 C C 2.356 177.344 174.990 -0.004 0.000 1.373 167 C CA 0.522 59.529 59.018 -0.020 0.000 1.781 167 C CB -0.891 26.863 27.740 0.024 0.000 1.886 167 C HN 0.446 nan 8.230 nan 0.000 0.520 168 L N -0.052 121.171 121.223 -0.000 0.000 2.640 168 L HA 0.283 4.623 4.340 0.000 0.000 0.230 168 L C 1.860 178.725 176.870 -0.009 0.000 1.123 168 L CA 0.818 55.661 54.840 0.005 0.000 0.900 168 L CB -0.573 41.497 42.059 0.018 0.000 1.146 168 L HN 0.395 nan 8.230 nan 0.000 0.484 169 G N 1.173 109.957 108.800 -0.025 0.000 2.159 169 G HA2 -0.279 3.681 3.960 0.000 0.000 0.256 169 G HA3 -0.279 3.681 3.960 0.000 0.000 0.256 169 G C 0.261 175.143 174.900 -0.030 0.000 0.977 169 G CA -0.205 44.877 45.100 -0.030 0.000 0.652 169 G HN 0.308 nan 8.290 nan 0.000 0.531 170 I N 2.070 122.623 120.570 -0.029 0.000 2.379 170 I HA 0.243 4.413 4.170 0.000 0.000 0.290 170 I C 0.271 176.359 176.117 -0.049 0.000 1.063 170 I CA -0.426 60.856 61.300 -0.029 0.000 1.351 170 I CB 0.620 38.610 38.000 -0.017 0.000 1.410 170 I HN -0.083 nan 8.210 nan 0.000 0.505 171 I N 5.862 126.403 120.570 -0.048 0.000 2.337 171 I HA 0.167 4.337 4.170 0.000 0.000 0.285 171 I C 0.367 176.452 176.117 -0.053 0.000 1.041 171 I CA 0.012 61.274 61.300 -0.064 0.000 1.199 171 I CB 0.898 38.863 38.000 -0.058 0.000 1.370 171 I HN 0.444 nan 8.210 nan 0.000 0.470 172 S N 5.072 120.736 115.700 -0.061 0.000 2.442 172 S HA 0.294 4.764 4.470 0.000 0.000 0.297 172 S C 1.130 175.704 174.600 -0.042 0.000 1.131 172 S CA -0.452 57.724 58.200 -0.041 0.000 1.092 172 S CB 1.280 64.462 63.200 -0.030 0.000 0.998 172 S HN 0.456 nan 8.310 nan 0.000 0.478 173 E N 2.750 122.934 120.200 -0.026 0.000 2.110 173 E HA -0.105 4.245 4.350 0.000 0.000 0.193 173 E C 2.158 178.753 176.600 -0.008 0.000 0.988 173 E CA 1.852 58.241 56.400 -0.019 0.000 0.804 173 E CB -0.870 28.823 29.700 -0.010 0.000 0.745 173 E HN 0.944 nan 8.360 nan 0.000 0.458 174 T N -1.153 113.399 114.554 -0.002 0.000 2.788 174 T HA -0.068 4.282 4.350 0.000 0.000 0.268 174 T C 2.217 176.929 174.700 0.020 0.000 1.044 174 T CA 1.560 63.667 62.100 0.010 0.000 1.139 174 T CB -0.279 68.596 68.868 0.012 0.000 0.867 174 T HN -0.062 nan 8.240 nan 0.000 0.454 175 S N 1.009 116.712 115.700 0.005 0.000 2.368 175 S HA 0.004 4.474 4.470 0.000 0.000 0.224 175 S C 2.132 176.730 174.600 -0.003 0.000 1.029 175 S CA 0.917 59.124 58.200 0.011 0.000 0.988 175 S CB -0.403 62.769 63.200 -0.046 0.000 0.838 175 S HN 0.517 nan 8.310 nan 0.000 0.462 176 R N 1.016 121.485 120.500 -0.052 0.000 2.091 176 R HA -0.177 4.163 4.340 0.000 0.000 0.238 176 R C 1.986 178.309 176.300 0.037 0.000 1.136 176 R CA 1.964 58.035 56.100 -0.050 0.000 0.959 176 R CB -0.458 29.813 30.300 -0.049 0.000 0.856 176 R HN 0.399 nan 8.270 nan 0.000 0.437 177 D N -0.500 119.922 120.400 0.037 0.000 2.117 177 D HA -0.137 4.503 4.640 0.000 0.000 0.197 177 D C 1.731 178.077 176.300 0.077 0.000 0.987 177 D CA 1.536 55.565 54.000 0.049 0.000 0.829 177 D CB 0.017 40.837 40.800 0.032 0.000 0.961 177 D HN 0.373 nan 8.370 nan 0.000 0.460 178 A N -0.613 122.269 122.820 0.102 0.000 1.877 178 A HA -0.176 4.144 4.320 0.000 0.000 0.216 178 A C 2.008 179.679 177.584 0.144 0.000 1.186 178 A CA 1.230 53.336 52.037 0.115 0.000 0.620 178 A CB -1.221 17.858 19.000 0.131 0.000 0.822 178 A HN 0.386 nan 8.150 nan 0.000 0.443 179 Y N 0.060 120.345 120.300 -0.025 0.000 2.224 179 Y HA -0.166 4.384 4.550 0.000 0.000 0.289 179 Y C 2.640 178.535 175.900 -0.008 0.000 1.146 179 Y CA 1.624 59.703 58.100 -0.034 0.000 1.182 179 Y CB -0.378 38.040 38.460 -0.069 0.000 0.983 179 Y HN 0.267 nan 8.280 nan 0.000 0.524 180 R N -0.393 120.202 120.500 0.158 0.000 2.096 180 R HA -0.140 4.200 4.340 0.000 0.000 0.235 180 R C 2.311 178.649 176.300 0.064 0.000 1.127 180 R CA 1.427 57.588 56.100 0.100 0.000 0.968 180 R CB -0.240 30.106 30.300 0.077 0.000 0.861 180 R HN 0.325 nan 8.270 nan 0.000 0.440 181 R N 0.052 120.582 120.500 0.049 0.000 2.075 181 R HA -0.068 4.272 4.340 0.000 0.000 0.232 181 R C 2.294 178.599 176.300 0.008 0.000 1.126 181 R CA 1.302 57.417 56.100 0.026 0.000 0.963 181 R CB -0.433 29.880 30.300 0.021 0.000 0.858 181 R HN 0.048 nan 8.270 nan 0.000 0.435 182 V N 1.576 121.481 119.914 -0.015 0.000 2.392 182 V HA -0.243 3.877 4.120 0.000 0.000 0.249 182 V C 2.256 178.336 176.094 -0.022 0.000 1.059 182 V CA 1.666 63.936 62.300 -0.051 0.000 1.051 182 V CB -0.412 31.323 31.823 -0.146 0.000 0.658 182 V HN 0.299 nan 8.190 nan 0.000 0.455 183 I N -0.460 120.116 120.570 0.011 0.000 2.226 183 I HA -0.252 3.918 4.170 0.000 0.000 0.245 183 I C 2.534 178.677 176.117 0.042 0.000 1.100 183 I CA 1.623 62.954 61.300 0.053 0.000 1.374 183 I CB -0.367 37.696 38.000 0.105 0.000 1.057 183 I HN 0.288 nan 8.210 nan 0.000 0.413 184 K N 0.783 121.203 120.400 0.034 0.000 2.097 184 K HA -0.152 4.168 4.320 0.000 0.000 0.205 184 K C 2.083 178.693 176.600 0.017 0.000 1.050 184 K CA 1.134 57.437 56.287 0.027 0.000 0.938 184 K CB -0.053 32.462 32.500 0.024 0.000 0.718 184 K HN 0.274 nan 8.250 nan 0.000 0.442 185 K N 0.864 121.269 120.400 0.009 0.000 2.097 185 K HA -0.073 4.247 4.320 0.000 0.000 0.205 185 K C 2.077 178.679 176.600 0.003 0.000 1.050 185 K CA 0.982 57.270 56.287 0.002 0.000 0.938 185 K CB -0.077 32.419 32.500 -0.007 0.000 0.718 185 K HN 0.054 nan 8.250 nan 0.000 0.442 186 L N 1.067 122.293 121.223 0.006 0.000 2.046 186 L HA -0.198 4.142 4.340 0.000 0.000 0.208 186 L C 2.214 179.093 176.870 0.015 0.000 1.077 186 L CA 1.389 56.235 54.840 0.010 0.000 0.747 186 L CB -0.323 41.747 42.059 0.019 0.000 0.896 186 L HN 0.230 nan 8.230 nan 0.000 0.432 187 E N 0.036 120.249 120.200 0.022 0.000 2.110 187 E HA -0.217 4.133 4.350 0.000 0.000 0.193 187 E C 2.278 178.887 176.600 0.014 0.000 0.988 187 E CA 1.069 57.482 56.400 0.022 0.000 0.804 187 E CB -0.176 29.540 29.700 0.027 0.000 0.745 187 E HN 0.503 nan 8.360 nan 0.000 0.458 188 A N 1.263 124.089 122.820 0.011 0.000 1.972 188 A HA -0.208 4.112 4.320 0.000 0.000 0.219 188 A C 2.033 179.620 177.584 0.005 0.000 1.169 188 A CA 1.113 53.154 52.037 0.008 0.000 0.635 188 A CB -0.249 18.755 19.000 0.006 0.000 0.810 188 A HN 0.135 nan 8.150 nan 0.000 0.446 189 Q N -1.680 118.123 119.800 0.004 0.000 2.436 189 Q HA 0.054 4.394 4.340 0.000 0.000 0.209 189 Q C 1.254 177.255 176.000 0.001 0.000 0.965 189 Q CA 0.890 56.694 55.803 0.001 0.000 0.910 189 Q CB 0.030 28.767 28.738 -0.001 0.000 0.980 189 Q HN 0.989 nan 8.270 nan 0.000 0.491 190 G N 0.890 109.693 108.800 0.005 0.000 2.159 190 G HA2 -0.261 3.699 3.960 0.000 0.000 0.227 190 G HA3 -0.261 3.699 3.960 0.000 0.000 0.227 190 G C 0.343 175.246 174.900 0.006 0.000 0.986 190 G CA 0.224 45.327 45.100 0.005 0.000 0.651 190 G HN 0.345 nan 8.290 nan 0.000 0.523 191 V N -1.275 118.643 119.914 0.008 0.000 2.763 191 V HA 0.491 4.611 4.120 0.000 0.000 0.306 191 V C 1.156 177.261 176.094 0.019 0.000 1.059 191 V CA 1.047 63.352 62.300 0.009 0.000 1.138 191 V CB 1.164 32.996 31.823 0.014 0.000 0.940 191 V HN 0.377 nan 8.190 nan 0.000 0.489 192 Q N 3.503 123.313 119.800 0.017 0.000 2.360 192 Q HA 0.469 4.809 4.340 0.000 0.000 0.202 192 Q C 0.791 176.836 176.000 0.076 0.000 0.915 192 Q CA 0.648 56.471 55.803 0.034 0.000 0.943 192 Q CB 0.785 29.536 28.738 0.022 0.000 1.064 192 Q HN 1.138 nan 8.270 nan 0.000 0.511 193 G N 0.007 108.858 108.800 0.083 0.000 2.506 193 G HA2 0.572 4.532 3.960 0.000 0.000 0.292 193 G HA3 0.572 4.532 3.960 0.000 0.000 0.292 193 G C -1.855 173.125 174.900 0.133 0.000 1.425 193 G CA -0.794 44.416 45.100 0.183 0.000 0.788 193 G HN 0.049 nan 8.290 nan 0.000 0.490 194 I N 0.441 121.130 120.570 0.199 0.000 2.569 194 I HA 0.398 4.568 4.170 0.000 0.000 0.290 194 I C -0.486 175.744 176.117 0.189 0.000 1.088 194 I CA -0.728 60.664 61.300 0.152 0.000 1.047 194 I CB 2.351 40.443 38.000 0.154 0.000 1.237 194 I HN 0.270 nan 8.210 nan 0.000 0.421 195 I N 5.330 126.007 120.570 0.178 0.000 2.365 195 I HA 0.242 4.412 4.170 0.000 0.000 0.291 195 I C -0.744 175.602 176.117 0.381 0.000 1.004 195 I CA -0.359 61.069 61.300 0.214 0.000 1.311 195 I CB 0.656 38.744 38.000 0.147 0.000 1.401 195 I HN 0.285 nan 8.210 nan 0.000 0.491 196 F N 4.271 124.269 119.950 0.080 0.000 2.371 196 F HA 0.291 4.818 4.527 0.000 0.000 0.363 196 F C 1.351 177.148 175.800 -0.005 0.000 1.122 196 F CA -1.400 56.623 58.000 0.037 0.000 1.129 196 F CB 0.945 39.974 39.000 0.050 0.000 1.173 196 F HN 0.555 nan 8.300 nan 0.000 0.489 197 G N 1.946 110.796 108.800 0.082 0.000 2.484 197 G HA2 0.016 3.976 3.960 0.000 0.000 0.218 197 G HA3 0.016 3.976 3.960 0.000 0.000 0.218 197 G C 0.200 175.085 174.900 -0.026 0.000 1.130 197 G CA 0.778 45.824 45.100 -0.091 0.000 0.784 197 G HN 0.698 nan 8.290 nan 0.000 0.543 198 C N -2.575 116.737 119.300 0.020 0.000 3.241 198 C HA 0.697 5.157 4.460 0.000 0.000 0.312 198 C C 1.639 176.650 174.990 0.036 0.000 1.350 198 C CA 0.136 59.170 59.018 0.027 0.000 1.415 198 C CB 1.262 28.996 27.740 -0.010 0.000 1.770 198 C HN 0.235 nan 8.230 nan 0.000 0.466 199 T N -2.016 112.557 114.554 0.032 0.000 3.035 199 T HA -0.077 4.273 4.350 0.000 0.000 0.268 199 T C 0.993 175.684 174.700 -0.015 0.000 1.109 199 T CA 1.822 63.939 62.100 0.028 0.000 1.119 199 T CB -0.446 68.431 68.868 0.016 0.000 0.900 199 T HN 0.818 nan 8.240 nan 0.000 0.503 200 E N 1.264 121.434 120.200 -0.050 0.000 2.160 200 E HA 0.012 4.362 4.350 0.000 0.000 0.195 200 E C 1.898 178.419 176.600 -0.131 0.000 0.991 200 E CA 0.945 57.291 56.400 -0.090 0.000 0.810 200 E CB -0.586 29.048 29.700 -0.110 0.000 0.742 200 E HN 0.618 nan 8.360 nan 0.000 0.466 201 I N 0.728 121.210 120.570 -0.147 0.000 2.264 201 I HA -0.289 3.881 4.170 0.000 0.000 0.248 201 I C 2.366 178.333 176.117 -0.249 0.000 1.111 201 I CA 1.624 62.760 61.300 -0.273 0.000 1.382 201 I CB -0.727 36.974 38.000 -0.499 0.000 1.060 201 I HN 0.254 nan 8.210 nan 0.000 0.418 202 T N -0.547 113.966 114.554 -0.070 0.000 2.929 202 T HA -0.093 4.257 4.350 0.000 0.000 0.271 202 T C 1.802 176.490 174.700 -0.019 0.000 1.085 202 T CA 0.800 62.930 62.100 0.051 0.000 1.125 202 T CB -0.588 68.351 68.868 0.119 0.000 0.874 202 T HN 0.303 nan 8.240 nan 0.000 0.494 203 L N -0.796 120.383 121.223 -0.073 0.000 2.131 203 L HA 0.027 4.367 4.340 0.000 0.000 0.210 203 L C 2.510 179.313 176.870 -0.111 0.000 1.092 203 L CA 0.826 55.616 54.840 -0.083 0.000 0.759 203 L CB -0.437 41.562 42.059 -0.099 0.000 0.903 203 L HN 0.269 nan 8.230 nan 0.000 0.435 204 L N -1.418 119.697 121.223 -0.180 0.000 2.269 204 L HA 0.167 4.507 4.340 0.000 0.000 0.200 204 L C 0.531 177.324 176.870 -0.129 0.000 1.069 204 L CA 0.747 55.456 54.840 -0.220 0.000 0.804 204 L CB 0.620 42.400 42.059 -0.466 0.000 0.987 204 L HN 0.030 nan 8.230 nan 0.000 0.468 205 V N -2.146 117.714 119.914 -0.090 0.000 3.130 205 V HA 0.774 4.894 4.120 0.000 0.000 0.310 205 V C -0.903 175.313 176.094 0.203 0.000 1.158 205 V CA -0.477 61.853 62.300 0.050 0.000 1.029 205 V CB 1.637 33.518 31.823 0.097 0.000 1.057 205 V HN 0.497 nan 8.190 nan 0.000 0.436 206 N N 0.574 119.421 118.700 0.245 0.000 3.522 206 N HA 0.686 5.426 4.740 0.000 0.000 0.328 206 N C 0.750 176.342 175.510 0.136 0.000 1.623 206 N CA -0.126 53.070 53.050 0.243 0.000 0.812 206 N CB 0.827 39.385 38.487 0.118 0.000 2.008 206 N HN 0.938 nan 8.380 nan 0.000 0.601 207 A N -0.676 122.158 122.820 0.023 0.000 1.978 207 A HA -0.231 4.089 4.320 0.000 0.000 0.220 207 A C 1.967 179.552 177.584 0.001 0.000 1.170 207 A CA 2.214 54.231 52.037 -0.035 0.000 0.636 207 A CB -1.354 17.604 19.000 -0.070 0.000 0.810 207 A HN 0.772 nan 8.150 nan 0.000 0.448 208 Q N -0.461 119.352 119.800 0.020 0.000 2.124 208 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 208 Q C 0.733 176.754 176.000 0.036 0.000 0.977 208 Q CA 1.610 57.426 55.803 0.021 0.000 0.850 208 Q CB -0.532 28.218 28.738 0.021 0.000 0.901 208 Q HN 0.552 nan 8.270 nan 0.000 0.429 209 D N 0.952 121.390 120.400 0.064 0.000 2.371 209 D HA 0.111 4.751 4.640 0.000 0.000 0.221 209 D C 0.010 176.358 176.300 0.080 0.000 0.986 209 D CA 0.839 54.888 54.000 0.081 0.000 0.899 209 D CB 0.311 41.184 40.800 0.122 0.000 0.902 209 D HN 0.406 nan 8.370 nan 0.000 0.530 210 A N -0.228 122.628 122.820 0.060 0.000 2.374 210 A HA 0.462 4.782 4.320 0.000 0.000 0.317 210 A C 0.706 178.303 177.584 0.021 0.000 1.094 210 A CA -0.532 51.534 52.037 0.048 0.000 0.765 210 A CB 1.795 20.818 19.000 0.039 0.000 1.268 210 A HN -0.104 nan 8.150 nan 0.000 0.438 211 S N -0.188 115.525 115.700 0.022 0.000 2.556 211 S HA 0.242 4.712 4.470 0.000 0.000 0.216 211 S C 0.603 175.208 174.600 0.008 0.000 0.970 211 S CA 0.582 58.789 58.200 0.013 0.000 0.912 211 S CB -0.510 62.699 63.200 0.016 0.000 0.790 211 S HN 1.162 nan 8.310 nan 0.000 0.504 212 V N -0.887 119.033 119.914 0.011 0.000 3.113 212 V HA 0.692 4.812 4.120 0.000 0.000 0.316 212 V C -3.004 173.080 176.094 -0.016 0.000 1.125 212 V CA -2.917 59.392 62.300 0.014 0.000 1.026 212 V CB 1.035 32.883 31.823 0.043 0.000 1.080 212 V HN -0.166 nan 8.190 nan 0.000 0.444 213 P HA 0.231 nan 4.420 nan 0.000 0.268 213 P C -0.492 176.708 177.300 -0.166 0.000 1.204 213 P CA 0.135 63.147 63.100 -0.147 0.000 0.768 213 P CB 1.046 32.632 31.700 -0.191 0.000 0.842 214 V N 4.496 124.214 119.914 -0.327 0.000 2.509 214 V HA 0.275 4.395 4.120 0.000 0.000 0.284 214 V C 0.139 175.934 176.094 -0.498 0.000 1.047 214 V CA -0.196 61.863 62.300 -0.402 0.000 0.952 214 V CB 0.283 31.720 31.823 -0.645 0.000 0.988 214 V HN 0.354 nan 8.190 nan 0.000 0.469 215 F N 2.586 122.375 119.950 -0.268 0.000 2.325 215 F HA 0.319 4.846 4.527 0.000 0.000 0.369 215 F C 0.372 176.105 175.800 -0.113 0.000 1.095 215 F CA -0.649 57.267 58.000 -0.141 0.000 1.082 215 F CB 1.136 40.098 39.000 -0.064 0.000 1.289 215 F HN 0.432 nan 8.300 nan 0.000 0.462 216 D N 2.621 123.022 120.400 0.002 0.000 2.374 216 D HA -0.007 4.633 4.640 0.000 0.000 0.240 216 D C 1.247 177.616 176.300 0.115 0.000 1.229 216 D CA 0.400 54.440 54.000 0.067 0.000 0.895 216 D CB 1.327 42.139 40.800 0.020 0.000 1.046 216 D HN 0.537 nan 8.370 nan 0.000 0.498 217 T N 2.210 116.857 114.554 0.155 0.000 2.833 217 T HA -0.125 4.225 4.350 0.000 0.000 0.269 217 T C 1.584 176.367 174.700 0.138 0.000 1.054 217 T CA 1.767 63.964 62.100 0.162 0.000 1.135 217 T CB 0.221 69.204 68.868 0.191 0.000 0.869 217 T HN 0.428 nan 8.240 nan 0.000 0.466 218 T N 1.425 116.039 114.554 0.100 0.000 2.737 218 T HA 0.074 4.424 4.350 0.000 0.000 0.265 218 T C 2.273 176.913 174.700 -0.099 0.000 1.038 218 T CA 1.165 63.274 62.100 0.015 0.000 1.144 218 T CB -0.630 68.220 68.868 -0.031 0.000 0.866 218 T HN 0.448 nan 8.240 nan 0.000 0.434 219 A N 1.184 123.980 122.820 -0.040 0.000 1.902 219 A HA -0.020 4.300 4.320 0.000 0.000 0.217 219 A C 2.287 179.889 177.584 0.029 0.000 1.181 219 A CA 1.210 53.232 52.037 -0.025 0.000 0.623 219 A CB -0.825 18.177 19.000 0.003 0.000 0.818 219 A HN 0.526 nan 8.150 nan 0.000 0.443 220 I N -1.560 119.049 120.570 0.065 0.000 2.286 220 I HA -0.276 3.894 4.170 0.000 0.000 0.248 220 I C 2.492 178.689 176.117 0.133 0.000 1.115 220 I CA 1.664 63.017 61.300 0.089 0.000 1.392 220 I CB -0.535 37.537 38.000 0.119 0.000 1.065 220 I HN 0.555 nan 8.210 nan 0.000 0.418 221 H N 0.742 119.837 119.070 0.040 0.000 2.321 221 H HA -0.165 4.391 4.556 0.000 0.000 0.300 221 H C 2.354 177.749 175.328 0.111 0.000 1.087 221 H CA 1.206 57.320 56.048 0.110 0.000 1.319 221 H CB 0.294 30.194 29.762 0.229 0.000 1.379 221 H HN 0.350 nan 8.280 nan 0.000 0.501 222 A N -0.084 122.763 122.820 0.046 0.000 1.877 222 A HA -0.196 4.124 4.320 0.000 0.000 0.216 222 A C 2.581 180.161 177.584 -0.005 0.000 1.186 222 A CA 1.753 53.798 52.037 0.012 0.000 0.620 222 A CB -0.996 17.964 19.000 -0.066 0.000 0.822 222 A HN 0.481 nan 8.150 nan 0.000 0.443 223 S N -0.346 115.302 115.700 -0.087 0.000 2.370 223 S HA -0.089 4.381 4.470 0.000 0.000 0.226 223 S C 2.170 176.642 174.600 -0.213 0.000 1.033 223 S CA 1.703 59.651 58.200 -0.421 0.000 1.011 223 S CB -0.499 62.502 63.200 -0.333 0.000 0.852 223 S HN 0.846 nan 8.310 nan 0.000 0.457 224 A N 1.163 123.963 122.820 -0.034 0.000 1.933 224 A HA 0.208 4.528 4.320 0.000 0.000 0.218 224 A C 2.444 180.073 177.584 0.075 0.000 1.175 224 A CA 1.839 53.902 52.037 0.042 0.000 0.628 224 A CB -1.294 17.774 19.000 0.114 0.000 0.814 224 A HN 0.756 nan 8.150 nan 0.000 0.444 225 A N -0.078 122.779 122.820 0.061 0.000 1.873 225 A HA 0.182 4.502 4.320 0.000 0.000 0.215 225 A C 2.524 180.167 177.584 0.099 0.000 1.186 225 A CA 2.041 54.127 52.037 0.083 0.000 0.616 225 A CB -1.066 17.958 19.000 0.040 0.000 0.823 225 A HN 1.039 nan 8.150 nan 0.000 0.442 226 A N -0.008 122.832 122.820 0.033 0.000 1.883 226 A HA -0.210 4.111 4.320 0.000 0.000 0.217 226 A C 1.813 179.407 177.584 0.017 0.000 1.186 226 A CA 1.977 54.029 52.037 0.024 0.000 0.624 226 A CB -0.652 18.350 19.000 0.004 0.000 0.822 226 A HN 0.455 nan 8.150 nan 0.000 0.444 227 D N -1.799 118.596 120.400 -0.008 0.000 2.117 227 D HA -0.157 4.483 4.640 0.000 0.000 0.197 227 D C 1.685 178.021 176.300 0.059 0.000 0.987 227 D CA 1.538 55.543 54.000 0.009 0.000 0.829 227 D CB -0.416 40.383 40.800 -0.002 0.000 0.961 227 D HN 0.602 nan 8.370 nan 0.000 0.460 228 Y N 1.484 121.780 120.300 -0.006 0.000 2.181 228 Y HA -0.149 4.401 4.550 0.000 0.000 0.288 228 Y C 2.234 178.139 175.900 0.009 0.000 1.146 228 Y CA 1.620 59.726 58.100 0.011 0.000 1.164 228 Y CB -0.349 38.128 38.460 0.028 0.000 0.982 228 Y HN -0.054 nan 8.280 nan 0.000 0.515 229 A N 0.053 122.902 122.820 0.048 0.000 1.978 229 A HA -0.150 4.170 4.320 0.000 0.000 0.220 229 A C 2.110 179.637 177.584 -0.094 0.000 1.170 229 A CA 1.887 53.906 52.037 -0.030 0.000 0.636 229 A CB -1.015 18.012 19.000 0.045 0.000 0.810 229 A HN 0.551 nan 8.150 nan 0.000 0.448 230 L N -0.995 120.184 121.223 -0.074 0.000 2.509 230 L HA 0.048 4.388 4.340 0.000 0.000 0.222 230 L C 1.461 178.273 176.870 -0.097 0.000 1.123 230 L CA -0.219 54.575 54.840 -0.077 0.000 0.856 230 L CB -0.300 41.727 42.059 -0.053 0.000 0.985 230 L HN 0.413 nan 8.230 nan 0.000 0.456 231 Q N 0.000 119.718 119.800 -0.137 0.000 2.315 231 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 231 Q CA 0.000 55.725 55.803 -0.129 0.000 1.022 231 Q CB 0.000 28.637 28.738 -0.168 0.000 1.108 231 Q HN 0.000 nan 8.270 nan 0.000 0.481